5β-Dihydro Progesterone - Moligand™, ≥98% , Agonist of Constitutive androstane receptor;Agonist of Pregnane X receptor, CAS No.128-23-4, Agonist of Constitutive androstane receptor;Agonist of Pregnane X receptor

CAS: 128-23-4 Cat. No.: D336733 分子式: C₂₁H₃₂O₂ 分子量: 316.48

GRADE & PURITY Moligand™, ≥98%

Synonyms

5.beta.-Pregnane-3,20-dione | Pregnane-3, (5.beta.)- | Q21099648 | 105J2Q45A0 | U-2411 | DB07557 | J1.722.247C | 5beta-Dihydroprogesterone | 5 | 5.beta.-Pregnan-3,20-dione | 5-beta-pregnan-3,20 dione | 5beta-pregnan-3,20 dione | 5beta-Pregnan-3,20-dione |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

5β-Dihydro Progesterone is a metabolite of the neuroactive steroid Progesterone.

Specifications

同義語

5.beta.-Pregnane-3,20-dione | Pregnane-3, (5.beta.)- | Q21099648 | 105J2Q45A0 | U-2411 | DB07557 | J1.722.247C | 5beta-Dihydroprogesterone | 5 | 5.beta.-Pregnan-3,20-dione | 5-beta-pregnan-3,20 dione | 5beta-pregnan-3,20 dione | 5beta-Pregnan-3,20-dione |

仕様と純度

Moligand™, ≥98%

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

AGONIST

作用メカニズム

Agonist of Constitutive androstane receptor;Agonist of Pregnane X receptor

純度

≥98%

名前と識別子

パブケム・シド

504756131

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504756131

カノニカル・スマイル

CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C

IUPAC Name

(5R,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

InChIKey

XMRPGKVKISIQBV-XWOJZHJZSA-N

INCHI

1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1

異性体SMILES

CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C

分子量

316.48

Reaxy-Rn

2058496

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2058496&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Steroids and steroid derivatives
      • Subclass Pregnane steroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Steroids and steroid derivatives
• Subclass: Pregnane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Gluco/mineralocorticoids, progestogins and derivatives
• Alternative Parents: 20-oxosteroids 3-oxo-5-beta-steroids Cyclic ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Progestogin-skeleton - 20-oxosteroid - 3-oxo-5-beta-steroid - Oxosteroid - 3-oxosteroid - Cyclic ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.
• External Descriptors: C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

関連ターゲット（人間）

NR1I2 Tchem Nuclear receptor subfamily 1 group I member 2 (1 Activities)

Discover Target: NR1I2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

NR1I3 Tchem Nuclear receptor subfamily 1 group I member 3 (1 Activities)

Discover Target: NR1I3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PGR Tclin Progesterone receptor (8562 Activities)

Discover Target: PGR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

関連ターゲット（非人間）

Abcb1b P-glycoprotein 1 (174 Activities)

Discover Target: Abcb1b

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nr1i3 Constitutive androstane receptor (427 Activities)

Discover Target: Nr1i3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 溶解度: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
• 融点（°C）: 114-117° C
• 分子量: 316.500 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 316.24 Da
• Monoisotopic Mass: 316.24 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 538.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1